1-bromo-4-(cyclopropanesulfonyl)benzene

• ChemBase ID: 290548
• Molecular Formular: C9H9BrO2S
• Molecular Mass: 261.13556
• Monoisotopic Mass: 259.95066253
• SMILES: O=S(=O)(c1ccc(Br)cc1)C1CC1
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C9H9BrO2S/c10-7-1-3-8(4-2-7)13(11,12)9-5-6-9/h1-4,9H,5-6H2
• InChIKey: YTJMDWOCBCVVGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(cyclopropanesulfonyl)benzene
• IUPAC Traditional name: 1-bromo-4-(cyclopropanesulfonyl)benzene
• Synonyms: 1-Bromo-4-(cyclopropylsulfonyl)benzene

Database IDs

• CAS Number: 648906-28-9
• PubChem SID: 180676079
• PubChem CID: 54758735

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3522499
• LogD (pH = 7.4): 2.3522499
• Log P: 2.3522499
• Molar Refractivity: 54.7296 cm^3
• Polarizability: 22.13066 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%